(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid

C22H25NO5 — CID 70286673

IUPAC(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(Oc1cccc(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C22H25NO5/c1-21(2,3)28-20(26)23-14-8-13-22(23,19(24)25)27-18-12-7-11-17(15-18)16-9-5-4-6-10-16/h4-7,9-12,15H,8,13-14H2,1-3H3,(H,24,25)/t22-/m1/s1
InChIKeyCJXQOGUKQXYJLD-JOCHJYFZSA-N
MW383.44 g/mol
LogP4.54
Rot. Bonds4

About (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid

(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid (PubChem CID 70286673) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid
PubChem CID70286673
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(Oc1cccc(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C22H25NO5/c1-21(2,3)28-20(26)23-14-8-13-22(23,19(24)25)27-18-12-7-11-17(15-18)16-9-5-4-6-10-16/h4-7,9-12,15H,8,13-14H2,1-3H3,(H,24,25)/t22-/m1/s1
InChIKeyCJXQOGUKQXYJLD-JOCHJYFZSA-N
XLogP4.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
(2R)-2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 134421765
(2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 7145394
tert-butyl (2R)-2-methyl-2-phenylpiperidine-1-carboxylate
CID 102345334
tert-butyl 3-amino-3-(aminomethyl)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 166107663
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 124942719
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22556536
tert-butyl 2-methyl-2-phenylazepane-1-carboxylate
CID 135033621
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 7135694
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
CID 113345952
tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate
CID 135390683
2-[(2-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398120

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid (CID 70286673) is (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@]1(Oc1cccc(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is CJXQOGUKQXYJLD-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25NO5/c1-21(2,3)28-20(26)23-14-8-13-22(23,19(24)25)27-18-12-7-11-17(15-18)16-9-5-4-6-10-16/h4-7,9-12,15H,8,13-14H2,1-3H3,(H,24,25)/t22-/m1/s1.
What are the key properties of (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid?
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 383.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3-phenylphenoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70286673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).